N-(2-chloroethyl)-N-pentan-3-ylheptan-1-amine

C14H30ClN — CID 55184405

IUPACN-(2-chloroethyl)-N-pentan-3-ylheptan-1-amine
SMILESCCCCCCCN(CCCl)C(CC)CC
InChIInChI=1S/C14H30ClN/c1-4-7-8-9-10-12-16(13-11-15)14(5-2)6-3/h14H,4-13H2,1-3H3
InChIKeyKRKFYBUFTLVSDS-UHFFFAOYSA-N
MW247.85 g/mol
LogP4.69
Rot. Bonds11

About N-(2-chloroethyl)-N-pentan-3-ylheptan-1-amine

N-(2-chloroethyl)-N-pentan-3-ylheptan-1-amine (PubChem CID 55184405) has the molecular formula C14H30ClN and a molecular weight of 247.85 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-pentan-3-ylheptan-1-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-pentan-3-ylheptan-1-amine
PubChem CID55184405
Molecular FormulaC14H30ClN
Molecular Weight247.85 g/mol
Exact Mass247.21
IUPAC NameN-(2-chloroethyl)-N-pentan-3-ylheptan-1-amine
SMILESCCCCCCCN(CCCl)C(CC)CC
InChIInChI=1S/C14H30ClN/c1-4-7-8-9-10-12-16(13-11-15)14(5-2)6-3/h14H,4-13H2,1-3H3
InChIKeyKRKFYBUFTLVSDS-UHFFFAOYSA-N
XLogP4.69
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.85
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-(2-chloroethyl)-N-pentan-3-ylheptan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-heptyl-N'-pentan-3-ylethane-1,2-diamine
CID 63760495
N-(2-chloroethyl)-N-(3-methoxypropyl)pentan-3-amine
CID 63387675
N-(3-chloropropyl)-N-propan-2-yldecan-1-amine
CID 55183302
N-(2-chloroethyl)-N-[3-(2-methoxyethoxy)propyl]pentan-3-amine
CID 103413020
1-[di(nonadecyl)amino]propan-1-ol
CID 87359207
N-butyl-N-(2-chloroethyl)heptan-1-amine
CID 63389515
sodium 3-(didecylamino)pentanoate
CID 101314087
potassium 3-[di(icosyl)amino]pentanoate
CID 101314286
sodium 3-[di(heptadecyl)amino]pentanoate
CID 101314227
N-dodecyl-N-propan-2-yltetradecan-1-amine
CID 87516029
N-(2-chloroethyl)-N-[2-(3-methoxypropoxy)ethyl]pentan-3-amine
CID 103183958
1-(dioctadecylamino)propan-1-ol;hydrochloride
CID 173142418

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-pentan-3-ylheptan-1-amine?
The IUPAC name of N-(2-chloroethyl)-N-pentan-3-ylheptan-1-amine (CID 55184405) is N-(2-chloroethyl)-N-pentan-3-ylheptan-1-amine.
What is the SMILES notation for N-(2-chloroethyl)-N-pentan-3-ylheptan-1-amine?
The canonical SMILES for N-(2-chloroethyl)-N-pentan-3-ylheptan-1-amine is CCCCCCCN(CCCl)C(CC)CC.
What is the InChIKey of N-(2-chloroethyl)-N-pentan-3-ylheptan-1-amine?
The InChIKey is KRKFYBUFTLVSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30ClN/c1-4-7-8-9-10-12-16(13-11-15)14(5-2)6-3/h14H,4-13H2,1-3H3.
What are the key properties of N-(2-chloroethyl)-N-pentan-3-ylheptan-1-amine?
N-(2-chloroethyl)-N-pentan-3-ylheptan-1-amine has a molecular weight of 247.85 g/mol, XLogP of 4.69, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-pentan-3-ylheptan-1-amine is sourced from PubChem (CID 55184405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).